3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H11N5OS — CID 13063072

IUPAC3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Nc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C12H11N5OS/c1-7-3-5-9(6-4-7)13-11-16-17-10(18)8(2)14-15-12(17)19-11/h3-6H,1-2H3,(H,13,16)
InChIKeySNVVSXUFBZNUSV-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.91
Rot. Bonds2

About 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 13063072) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID13063072
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Nc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C12H11N5OS/c1-7-3-5-9(6-4-7)13-11-16-17-10(18)8(2)14-15-12(17)19-11/h3-6H,1-2H3,(H,13,16)
InChIKeySNVVSXUFBZNUSV-UHFFFAOYSA-N
XLogP1.91
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 13063072) is 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Nc2nn3c(=O)c(C)nnc3s2)cc1.
What is the InChIKey of 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is SNVVSXUFBZNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-7-3-5-9(6-4-7)13-11-16-17-10(18)8(2)14-15-12(17)19-11/h3-6H,1-2H3,(H,13,16).
What are the key properties of 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 273.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-methylanilino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 13063072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).